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ACROSORGANICS-ZINC00057162

MMsINC code: MMs00003446

Type: Ionized
Formula: C11H10NO3-
SMILES:   O(C)c1cc2c([nH]cc2CC(=O)[O-])cc1
InChI:   InChI=1/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.3829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.205 g/mol  logS: -2.01648  SlogP: 0.46887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460134  Sterimol/B1: 2.81029  Sterimol/B2: 3.35743  Sterimol/B3: 3.6927
  Sterimol/B4: 5.57525  Sterimol/L: 11.8247 
 
 Surface and Volume Properties
  Accessible surface: 399.969  Positive charged surface: 235.476  Negative charged surface: 159.114  Volume: 191.625
  Hydrophobic surface: 262.994  Hydrophilic surface: 136.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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MMs00003445
ACROSORGANICS-ZINC00057162